1-[4-(trifluoromethyl)-1H-pyrazol-5-yl]propan-2-yl formate

C8H9F3N2O2 — CID 174523554

IUPAC1-[4-(trifluoromethyl)-1H-pyrazol-5-yl]propan-2-yl formate
SMILESCC(Cc1[nH]ncc1C(F)(F)F)OC=O
InChIInChI=1S/C8H9F3N2O2/c1-5(15-4-14)2-7-6(3-12-13-7)8(9,10)11/h3-5H,2H2,1H3,(H,12,13)
InChIKeyUDWCQIKAJJBBCR-UHFFFAOYSA-N
MW222.17 g/mol
LogP1.53
Rot. Bonds4

About 1-[4-(trifluoromethyl)-1H-pyrazol-5-yl]propan-2-yl formate

1-[4-(trifluoromethyl)-1H-pyrazol-5-yl]propan-2-yl formate (PubChem CID 174523554) has the molecular formula C8H9F3N2O2 and a molecular weight of 222.17 g/mol. Its IUPAC name is 1-[4-(trifluoromethyl)-1H-pyrazol-5-yl]propan-2-yl formate.

Molecular Properties

Compound Name1-[4-(trifluoromethyl)-1H-pyrazol-5-yl]propan-2-yl formate
PubChem CID174523554
Molecular FormulaC8H9F3N2O2
Molecular Weight222.17 g/mol
Exact Mass222.06
IUPAC Name1-[4-(trifluoromethyl)-1H-pyrazol-5-yl]propan-2-yl formate
SMILESCC(Cc1[nH]ncc1C(F)(F)F)OC=O
InChIInChI=1S/C8H9F3N2O2/c1-5(15-4-14)2-7-6(3-12-13-7)8(9,10)11/h3-5H,2H2,1H3,(H,12,13)
InChIKeyUDWCQIKAJJBBCR-UHFFFAOYSA-N
XLogP1.53
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.17
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

CID 101780188
CID 101780188
CID 165138757
CID 165138757
CID 169732778
CID 169732778
CID 169781925
CID 169781925
CID 174321909
CID 174321909
CID 174412758
CID 174412758
CID 174421654
CID 174421654
CID 174481714
CID 174481714
CID 174537215
CID 174537215
CID 174614639
CID 174614639
CID 174638022
CID 174638022
CID 174671821
CID 174671821

Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethyl)-1H-pyrazol-5-yl]propan-2-yl formate?
The IUPAC name of 1-[4-(trifluoromethyl)-1H-pyrazol-5-yl]propan-2-yl formate (CID 174523554) is 1-[4-(trifluoromethyl)-1H-pyrazol-5-yl]propan-2-yl formate.
What is the SMILES notation for 1-[4-(trifluoromethyl)-1H-pyrazol-5-yl]propan-2-yl formate?
The canonical SMILES for 1-[4-(trifluoromethyl)-1H-pyrazol-5-yl]propan-2-yl formate is CC(Cc1[nH]ncc1C(F)(F)F)OC=O.
What is the InChIKey of 1-[4-(trifluoromethyl)-1H-pyrazol-5-yl]propan-2-yl formate?
The InChIKey is UDWCQIKAJJBBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2/c1-5(15-4-14)2-7-6(3-12-13-7)8(9,10)11/h3-5H,2H2,1H3,(H,12,13).
What are the key properties of 1-[4-(trifluoromethyl)-1H-pyrazol-5-yl]propan-2-yl formate?
1-[4-(trifluoromethyl)-1H-pyrazol-5-yl]propan-2-yl formate has a molecular weight of 222.17 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethyl)-1H-pyrazol-5-yl]propan-2-yl formate is sourced from PubChem (CID 174523554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).